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CAS 1320201-22-6 2,6-Bis(trimethylstannyl)-4,8-bis[(2-n-octyldodecyl)oxy]benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1320201-22-6

2,6-Bis(trimethylstannyl)-4,8-bis[(2-n-octyldodecyl)oxy]benzo[1,2-b:4,5-b’]dithiophene

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260402 100mg In stock Inquiry
Batchno.20260223 250mg In stock Inquiry
  • Product code: ICTB4488
  • Purity/Analytical Methods: >95.0%(HPLC)
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1320201-22-6 / [4,8-bis(2-octyldodecoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1320201-22-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1320201-22-6
Multi CAS
No
Molecular Formula
C56H102O2S2Sn2
Molecular Weight
1109.000000
Exact Mass
1108.535930
SMILES
CCCCCCCCCCC(CCCCCCCC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CCCCCCCC)CCCCCCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C50H84O2S2.6CH3.2Sn/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-51-47-45-37-39-54-50(45)48(46-38-40-53-49(46)47)52-42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2;;;;;;;;/h37-38,43-44H,5-36,41-42H2,1-4H3;6*1H3;;
InChIKey
AZENTBKKKXIGMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.82
Rotatable bonds
40
H-bond acceptors
4
Molar refractivity
291.58
TPSA
18.46

LogP / Solubility

WLOGP
19.76
MLOGP
17.5
XLogP3
19.76
Consensus LogP
19.01
Log S (ESOL)
-16.67
Class (ESOL)
Insoluble
Log S (Ali)
-22.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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